(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

C34H14F4N4 — CID 58518215

IUPAC(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3
InChIInChI=1S/C34H14F4N4/c1-17-4-7-20-22-13-23-21-8-5-18(19-6-9-29(35)28(12-19)34(36,37)38)11-25(21)33(31(16-40)42-3)27(23)14-26(22)32(24(20)10-17)30(15-39)41-2/h4-14H,1H3/b32-30+,33-31-
InChIKeyNVIQVGBOZGZDSD-DPNLOZQFSA-N
MW554.51 g/mol
LogP9.19
Rot. Bonds1

About (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 58518215) has the molecular formula C34H14F4N4 and a molecular weight of 554.51 g/mol. Its IUPAC name is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
PubChem CID58518215
Molecular FormulaC34H14F4N4
Molecular Weight554.51 g/mol
Exact Mass554.12
IUPAC Name(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3
InChIInChI=1S/C34H14F4N4/c1-17-4-7-20-22-13-23-21-8-5-18(19-6-9-29(35)28(12-19)34(36,37)38)11-25(21)33(31(16-40)42-3)27(23)14-26(22)32(24(20)10-17)30(15-39)41-2/h4-14H,1H3/b32-30+,33-31-
InChIKeyNVIQVGBOZGZDSD-DPNLOZQFSA-N
XLogP9.19
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (CID 58518215) is (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)ccc1-3.
What is the InChIKey of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NVIQVGBOZGZDSD-DPNLOZQFSA-N. The full InChI is InChI=1S/C34H14F4N4/c1-17-4-7-20-22-13-23-21-8-5-18(19-6-9-29(35)28(12-19)34(36,37)38)11-25(21)33(31(16-40)42-3)27(23)14-26(22)32(24(20)10-17)30(15-39)41-2/h4-14H,1H3/b32-30+,33-31-.
What are the key properties of (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 554.51 g/mol, XLogP of 9.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-8-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58518215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).